Molecule card · MolClass #31663
49648398
49648398: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49648398Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31663
- InChIKey
- IEGLFWQZLYISIT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)c(CCNNC(=O)C(C)(C)C)c(C)n3(C(=O)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C24H28ClN3O3/c1-15-19(12-13-26-27-23(30)24(2,3)4)20-14-18(31-5)10-11-21(20)28(15)22(29)16-6-8-17(25)9-7-16/h6-11,14,26H,12-13H2,1-5H3,(H,27,30)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]n2ccc3ccccc32
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00705#115
- LOPAC 00605#627
- Acemetacin#1619
- 24782259#32010
- 24797007#49503
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.951 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.67
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 49648398